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All results from a given calculation for C2H4O (Ethylene oxide)

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-152.341930
Energy at 298.15K 
HF Energy-151.996074
Nuclear repulsion energy72.207214
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3123 3056        
2 A1 1579 1545        
3 A1 1200 1175        
4 A1 1114 1090        
5 A1 786 769        
6 A2 3198 3130        
7 A2 1201 1176        
8 A2 991 970        
9 B1 3217 3148        
10 B1 1101 1078        
11 B1 843 826        
12 B2 3111 3045        
13 B2 1564 1531        
14 B2 1125 1101        
15 B2 732 717        

Unscaled Zero Point Vibrational Energy (zpe) 12442.3 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 12178.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/3-21G
ABC
0.74618 0.71589 0.42928

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.926
C2 0.000 0.750 -0.406
C3 0.000 -0.750 -0.406
H4 0.923 1.280 -0.636
H5 -0.923 1.280 -0.636
H6 -0.923 -1.280 -0.636
H7 0.923 -1.280 -0.636

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7
O11.52871.52872.22032.22032.22032.2203
C21.52871.50051.08881.08882.24192.2419
C31.52871.50052.24192.24191.08881.0888
H42.22031.08882.24191.84623.15602.5597
H52.22031.08882.24191.84622.55973.1560
H62.22032.24191.08883.15602.55971.8462
H72.22032.24191.08882.55973.15601.8462

picture of Ethylene oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 60.607 O1 C2 H4 115.008
O1 C2 H5 115.008 O1 C3 C2 60.607
O1 C3 H6 115.008 O1 C3 H7 115.008
C2 O1 C3 58.785 C2 C3 H6 119.104
C2 C3 H7 119.104 C3 C2 H4 119.104
C3 C2 H5 119.104 H4 C2 H5 115.951
H6 C3 H7 115.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability